N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide

C17H19FN2O3S2 — CID 4757354

IUPACN-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
SMILESCCN(CCO)C(=O)CCN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C17H19FN2O3S2/c1-2-19(9-10-21)15(22)7-8-20-16(23)14(25-17(20)24)11-12-5-3-4-6-13(12)18/h3-6,11,21H,2,7-10H2,1H3
InChIKeyDRYGZAUPEPPNBK-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.26
Rot. Bonds7

About N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide

N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide (PubChem CID 4757354) has the molecular formula C17H19FN2O3S2 and a molecular weight of 382.48 g/mol. Its IUPAC name is N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound NameN-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
PubChem CID4757354
Molecular FormulaC17H19FN2O3S2
Molecular Weight382.48 g/mol
Exact Mass382.08
IUPAC NameN-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
SMILESCCN(CCO)C(=O)CCN1C(=O)C(=Cc2ccccc2F)SC1=S
InChIInChI=1S/C17H19FN2O3S2/c1-2-19(9-10-21)15(22)7-8-20-16(23)14(25-17(20)24)11-12-5-3-4-6-13(12)18/h3-6,11,21H,2,7-10H2,1H3
InChIKeyDRYGZAUPEPPNBK-UHFFFAOYSA-N
XLogP2.26
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide
CID 4757351
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 4757305
ethyl 2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetate
CID 1384013
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 2788534
11-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
CID 4514938
3-[(5E)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methylpiperazin-1-yl)propanamide
CID 6202158
6-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoate
CID 3468293
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41008212
N'-[3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]-2-hydroxybenzohydrazide
CID 4757308
2-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyloxy]ethyl-dimethylazanium
CID 7658316
2-bromo-N'-[3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]benzohydrazide
CID 6202199
N-(4-acetylphenyl)-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
CID 4757208

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?
The IUPAC name of N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide (CID 4757354) is N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide is CCN(CCO)C(=O)CCN1C(=O)C(=Cc2ccccc2F)SC1=S.
What is the InChIKey of N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?
The InChIKey is DRYGZAUPEPPNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S2/c1-2-19(9-10-21)15(22)7-8-20-16(23)14(25-17(20)24)11-12-5-3-4-6-13(12)18/h3-6,11,21H,2,7-10H2,1H3.
What are the key properties of N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide?
N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide has a molecular weight of 382.48 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 4757354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).